liquidlib package

Subpackages

• liquidlib.api package
  • Submodules
  • liquidlib.api.atom_selector module
  • liquidlib.api.input_parser module
  • liquidlib.api.input_validator module
  • liquidlib.api.kvector_generator module
  • liquidlib.api.output_writer module
  • liquidlib.api.quantity module
  • liquidlib.api.trajectory module
  • liquidlib.api.trajectory_factory module
  • Module contents

Submodules

liquidlib.coherent_intermediate_scattering module

Coherent Intermediate Scattering Function

class liquidlib.coherent_intermediate_scattering.CoherentIntermediateScattering(input_file='G_rt.in')

Bases: liquidlib.api.quantity.Quantity

Coherent Intermediate Scattering Function

liquidlib.coherent_intermediate_scattering.main()

Compute the mean squared displacement

liquidlib.coherent_van_hove_function module

Coherent Van Hove Function

class liquidlib.coherent_van_hove_function.CoherentVanHoveFunction(input_file='G_rt.in')

Bases: liquidlib.api.quantity.Quantity

liquidlib.coherent_van_hove_function.main()

liquidlib.mean_squared_displacement module

Mean Squared Displacement

class liquidlib.mean_squared_displacement.MeanSquaredDisplacement(input_file='r2_t.in')

Bases: liquidlib.api.quantity.Quantity

Mean Squared Displacement

liquidlib.mean_squared_displacement.main()

Compute the mean squared displacement

liquidlib.pair_distribution_function module

Pair Distribution Function

class liquidlib.pair_distribution_function.DemoPairDistributionFunction(input_file='g_r.in')

Bases: liquidlib.pair_distribution_function.PairDistributionFunction

A demo class that extends class PairDistributionFunction

class liquidlib.pair_distribution_function.PairDistributionFunction(input_file='g_r.in')

Bases: liquidlib.api.quantity.Quantity

Pair Distribution Function

liquidlib.pair_distribution_function.main()

Compute the pair distribution function

liquidlib.quantity_template module

A template for writing a NEW quantity.

Note: To write a specific version of an existing quantity, consider inheriting the class of that quantity.

Usage: 1. Execute the below command in terminal to replace the name for class and variable

$ copy quantity_template.py your_quantity_filename.py

$ sed -i.bak ‘s/TemplateQuantity/YourClassName/g’ your_quantity_filename.py

$ sed -i.bak ‘s/template_quantity/your_quantity_variable/g’ your_quantity_filename.py

2. Now it is your turn to code the main logic for the quantity.

class liquidlib.quantity_template.TemplateQuantity(input_file='template_quantity.in')

Bases: liquidlib.api.quantity.Quantity

class liquidlib.quantity_template.TemplateQuantityValidator

Bases: liquidlib.api.input_validator.InputValidator

validate(input_parameters)

liquidlib.quantity_template.main()

Module contents